2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 434114
• 分子式: C26H27N3O3S2
• 平均质量: 493.64088
• 单一同位素质量: 493.14938374
• SMILES: c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)NC(c2nccs2)C)cc1
• Canonical SMILES: O=C(NC(c1nccs1)C)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C26H27N3O3S2/c1-18(26-27-8-13-33-26)28-25(30)16-32-23-7-6-19(14-20(23)15-29-9-11-31-12-10-29)22-17-34-24-5-3-2-4-21(22)24/h2-8,13-14,17-18H,9-12,15-16H2,1H3,(H,28,30)
• InChIKey: UQDMQJMWBDDQAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.531096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9324307
• LogD (pH = 7.4): 3.9290278
• Log P: 3.9816344
• 摩尔折射率: 135.0601 cm^3
• 极化性: 54.750088 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.98
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8